3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile

C26H23F4N3 — CID 170175996

IUPAC3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(Cc3ccc(F)cc3F)CC2)c(-c2cccnc2CC(F)F)c1
InChIInChI=1S/C26H23F4N3/c27-20-5-4-19(23(28)14-20)12-17-7-10-33(11-8-17)25-6-3-18(16-31)13-22(25)21-2-1-9-32-24(21)15-26(29)30/h1-6,9,13-14,17,26H,7-8,10-12,15H2
InChIKeyBTPRCXDVALSZKM-UHFFFAOYSA-N
MW453.48 g/mol
LogP6.17
Rot. Bonds6

About 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile

3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile (PubChem CID 170175996) has the molecular formula C26H23F4N3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
PubChem CID170175996
Molecular FormulaC26H23F4N3
Molecular Weight453.48 g/mol
Exact Mass453.18
IUPAC Name3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(Cc3ccc(F)cc3F)CC2)c(-c2cccnc2CC(F)F)c1
InChIInChI=1S/C26H23F4N3/c27-20-5-4-19(23(28)14-20)12-17-7-10-33(11-8-17)25-6-3-18(16-31)13-22(25)21-2-1-9-32-24(21)15-26(29)30/h1-6,9,13-14,17,26H,7-8,10-12,15H2
InChIKeyBTPRCXDVALSZKM-UHFFFAOYSA-N
XLogP6.17
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile
CID 170175792
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile
CID 170175855
3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
CID 90038871
3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
CID 170175941
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methylpyridin-3-amine
CID 170175766
3-fluoro-4-[[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 155976045
2-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine
CID 144872477
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 155194591
N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine
CID 170175784
N-cyclopropyl-2-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-7-methylpyrido[3,4-b]pyrazin-3-amine
CID 118308506
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile (CID 170175996) is 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(Cc3ccc(F)cc3F)CC2)c(-c2cccnc2CC(F)F)c1.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is BTPRCXDVALSZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3/c27-20-5-4-19(23(28)14-20)12-17-7-10-33(11-8-17)25-6-3-18(16-31)13-22(25)21-2-1-9-32-24(21)15-26(29)30/h1-6,9,13-14,17,26H,7-8,10-12,15H2.
What are the key properties of 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile?
3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 453.48 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 170175996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).